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- ChemComp-CKN: (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrro... -

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Basic information

EntryDatabase: PDB chemical components / ID: CKN
NameName: (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide

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Chemical information

Composition
Formula: C22H33N7O2 / Number of atoms: 64 / Formula weight: 427.543 / Formal charge: 0
Others

6f3i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CKN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F3I
History
Create componentNov 28, 2017
Initial releaseMay 23, 2018
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](CC(N)=O)c1ccn2ncnc(N[CH]3CC[CH](CC3)N4CCN(CC4)C(C)=O)c12
OpenEye OEToolkits 2.0.6CC(CC(=O)N)c1ccn2c1c(ncn2)NC3CCC(CC3)N4CCN(CC4)C(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CC(N)=O)c1ccn2ncnc(N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(C)=O)c12
OpenEye OEToolkits 2.0.6C[C@H](CC(=O)N)c1ccn2c1c(ncn2)NC3CCC(CC3)N4CCN(CC4)C(=O)C

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InChI

InChI 1.03InChI=1S/C22H33N7O2/c1-15(13-20(23)31)19-7-8-29-21(19)22(24-14-25-29)26-17-3-5-18(6-4-17)28-11-9-27(10-12-28)16(2)30/h7-8,14-15,17-18H,3-6,9-13H2,1-2H3,(H2,23,31)(H,24,25,26)/t15-,17-,18-/m1/s1

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InChIKey

InChI 1.03RGHNWSCEPVZMFH-KBAYOESNSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide

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PDB entries

Showing all 1 items

PDB-6f3i:
IRAK4 IN COMPLEX WITH inhibitor

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